tert-butyl N-[3-(4-cyano-2-methylphenyl)-2,3-dihydroxypropyl]carbamate

C16H22N2O4 — CID 170832172

IUPACtert-butyl N-[3-(4-cyano-2-methylphenyl)-2,3-dihydroxypropyl]carbamate
SMILESCc1cc(C#N)ccc1C(O)C(O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C16H22N2O4/c1-10-7-11(8-17)5-6-12(10)14(20)13(19)9-18-15(21)22-16(2,3)4/h5-7,13-14,19-20H,9H2,1-4H3,(H,18,21)
InChIKeyFVWBXHQENXFGPC-UHFFFAOYSA-N
MW306.36 g/mol
LogP1.79
Rot. Bonds4

About tert-butyl N-[3-(4-cyano-2-methylphenyl)-2,3-dihydroxypropyl]carbamate

tert-butyl N-[3-(4-cyano-2-methylphenyl)-2,3-dihydroxypropyl]carbamate (PubChem CID 170832172) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is tert-butyl N-[3-(4-cyano-2-methylphenyl)-2,3-dihydroxypropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(4-cyano-2-methylphenyl)-2,3-dihydroxypropyl]carbamate
PubChem CID170832172
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Nametert-butyl N-[3-(4-cyano-2-methylphenyl)-2,3-dihydroxypropyl]carbamate
SMILESCc1cc(C#N)ccc1C(O)C(O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C16H22N2O4/c1-10-7-11(8-17)5-6-12(10)14(20)13(19)9-18-15(21)22-16(2,3)4/h5-7,13-14,19-20H,9H2,1-4H3,(H,18,21)
InChIKeyFVWBXHQENXFGPC-UHFFFAOYSA-N
XLogP1.79
TPSA102.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[3-(4-cyano-2-nitrophenyl)-2,3-dihydroxypropyl]carbamate
CID 170832751
tert-butyl N-[2,3-dihydroxy-3-(4-hydroxy-2-methylphenyl)propyl]carbamate
CID 170831737
tert-butyl N-[3-(2,5-dimethylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170831671
tert-butyl N-[3-(4,5-diamino-2-methylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170832087
3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-methylbenzoic acid
CID 170832420
tert-butyl N-[3-(2-chloro-5-cyano-3-pyridinyl)-2,3-dihydroxypropyl]carbamate
CID 170832083
9H-fluoren-9-ylmethyl N-[3-(4-cyano-2-methylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170834230
tert-butyl N-[3-[3-cyano-5-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl]carbamate
CID 170833023
tert-butyl N-[3-(2-cyano-5-methoxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 170832611
tert-butyl N-[2-(4-cyano-2,6-dimethylphenyl)ethyl]carbamate
CID 86663447
ethyl 4-(4-cyano-2-methylphenyl)-3,4-dihydroxybutanoate
CID 171897439
3-methyl-4-(1,2,3-trihydroxypropyl)benzonitrile
CID 170817915

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(4-cyano-2-methylphenyl)-2,3-dihydroxypropyl]carbamate?
The IUPAC name of tert-butyl N-[3-(4-cyano-2-methylphenyl)-2,3-dihydroxypropyl]carbamate (CID 170832172) is tert-butyl N-[3-(4-cyano-2-methylphenyl)-2,3-dihydroxypropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(4-cyano-2-methylphenyl)-2,3-dihydroxypropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(4-cyano-2-methylphenyl)-2,3-dihydroxypropyl]carbamate is Cc1cc(C#N)ccc1C(O)C(O)CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-(4-cyano-2-methylphenyl)-2,3-dihydroxypropyl]carbamate?
The InChIKey is FVWBXHQENXFGPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-10-7-11(8-17)5-6-12(10)14(20)13(19)9-18-15(21)22-16(2,3)4/h5-7,13-14,19-20H,9H2,1-4H3,(H,18,21).
What are the key properties of tert-butyl N-[3-(4-cyano-2-methylphenyl)-2,3-dihydroxypropyl]carbamate?
tert-butyl N-[3-(4-cyano-2-methylphenyl)-2,3-dihydroxypropyl]carbamate has a molecular weight of 306.36 g/mol, XLogP of 1.79, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(4-cyano-2-methylphenyl)-2,3-dihydroxypropyl]carbamate is sourced from PubChem (CID 170832172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).